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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:01:00 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034214

Secondary Accession Numbers

HMDB34214

Metabolite Identification

Common Name

5-Deoxykievitone

Description

5-Deoxykievitone belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, 5-deoxykievitone is considered to be a flavonoid. 5-Deoxykievitone has been detected, but not quantified in, several different foods, such as green beans (Phaseolus vulgaris), gram beans (Vigna mungo), pulses, yellow wax beans (Phaseolus vulgaris), and mung beans (Vigna radiata). This could make 5-deoxykievitone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Deoxykievitone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034214
     RDKit          3D
5-Deoxykievitone
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.4299    1.2291    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.1191    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -1.1429    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -0.4625    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.5177    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.0489   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.1856   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.2053   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.7288   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.1482   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.0166   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.4691   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.3875    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.0520    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.8426    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -0.1048    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0629    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.8323    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.4540    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    2.1861    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.3015   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -0.4737   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509   -1.6141   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.4700   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.4091   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.3729    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    2.0268    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.3474   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -2.0696    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -0.7440    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -1.3094    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.4599    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.7560    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4504    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.1208   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.8582   -3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -1.5672   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.0853    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.1023    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6831    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.3856    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    2.7403    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355    2.9341   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0335   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -1.8833   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END


  Mrv0541 05061307392D          

 25 27  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034214

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3

> <INCHI_KEY>
JIJYZALGIIQXKE-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82580427776575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.8062251133333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.094738153743638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.580432499107878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916512593990683

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
95.91929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-5-deoxykievitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034214
     RDKit          3D
5-Deoxykievitone
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.4299    1.2291    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.1191    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -1.1429    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -0.4625    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.5177    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.0489   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.1856   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.2053   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.7288   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.1482   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.0166   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.4691   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.3875    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.0520    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.8426    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -0.1048    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0629    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.8323    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.4540    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    2.1861    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.3015   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -0.4737   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509   -1.6141   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.4700   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.4091   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.3729    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    2.0268    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.3474   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -2.0696    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -0.7440    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -1.3094    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.4599    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.7560    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4504    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.1208   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.8582   -3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -1.5672   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.0853    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.1023    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6831    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.3856    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    2.7403    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355    2.9341   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0335   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -1.8833   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    5   11                                                       
CONECT    4    6   12                                                       
CONECT    5    3   14                                                       
CONECT    6    4   13                                                       
CONECT    7    8   15                                                       
CONECT    8    7   17                                                       
CONECT    9   12   18                                                       
CONECT   10   16   25                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    9   21                                                  
CONECT   13    6   16   18                                                  
CONECT   14    5   17   20                                                  
CONECT   15    7   19   20                                                  
CONECT   16   10   13   19                                                  
CONECT   17    8   14   22                                                  
CONECT   18    9   13   23                                                  
CONECT   19   15   16   24                                                  
CONECT   20   14   15   25                                                  
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   10   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0034214
HETATM    1  C1  UNL     1       5.430   1.229   0.241  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.057  -0.119   0.722  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.097  -1.143   1.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.796  -0.463   0.829  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.730   0.518   0.461  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.778  -0.049  -0.531  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.081  -0.186  -1.861  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.297   0.205  -2.368  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.149  -0.729  -2.730  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.112  -1.148  -2.282  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.418  -1.017  -0.972  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.519  -0.469  -0.094  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.083  -0.387   1.216  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.266   0.052   1.440  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.286  -0.843   0.728  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.553  -0.105   0.597  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.720   1.063   1.326  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.871   1.832   1.293  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.933   1.454   0.507  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.110   2.186   0.434  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.794   0.301  -0.224  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.625  -0.474  -0.186  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.551  -1.614  -0.937  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.718  -1.470  -0.436  1.00  0.00           C  
HETATM   25  O5  UNL     1      -2.261  -2.409  -1.049  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.536   1.373   0.391  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.930   2.027   0.850  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.183   1.347  -0.819  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.814  -2.070   0.541  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.067  -0.744   0.801  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.977  -1.309   2.189  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.528  -1.460   1.186  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.188   0.756   1.408  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.161   1.450   0.053  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.582   0.121  -3.320  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.339  -0.858  -3.786  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.817  -1.567  -2.978  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.339   1.085   1.021  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.457   0.102   2.509  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.439  -1.683   1.499  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.905   1.386   1.982  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.977   2.740   1.870  1.00  0.00           H  
HETATM   43  H18 UNL     1      -7.236   2.934  -0.264  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.598  -0.034  -0.852  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.335  -1.883  -1.510  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   24   40
CONECT   16   17   17   22
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   45
CONECT   24   25   25
END

HMDB0034214
     RDKit          3D
5-Deoxykievitone
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.4299    1.2291    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -0.1191    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -1.1429    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -0.4625    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.5177    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.0489   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.1856   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.2053   -2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.7288   -2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.1482   -2.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176   -1.0166   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -0.4691   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.3875    1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.0520    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -0.8426    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534   -0.1048    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.0629    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712    1.8323    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.4540    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    2.1861    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.3015   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -0.4737   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509   -1.6141   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.4700   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -2.4091   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.3729    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    2.0268    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.3474   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -2.0696    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -0.7440    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -1.3094    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -1.4599    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.7560    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.4504    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816    0.1208   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.8582   -3.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -1.5672   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.0853    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    0.1023    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.6831    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.3856    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    2.7403    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2355    2.9341   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0335   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3351   -1.8833   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-5-Deoxykievitone	Kegg
2',4',7-Trihydroxy-8-prenylisoflavanone	HMDB

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(+-)-5-deoxykievitone

CAS Registry Number

74161-24-3

SMILES

CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3

InChI Key

JIJYZALGIIQXKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:63 )
isoflavanones (C10418 )
Isoflavonoids (C10418 )
Isoflavonoids (LMPK12050458 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034214)

Cellular substructure

Membrane (HMDB: HMDB0034214)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034214)

Source

Exogenous

Food

Food (HMDB: HMDB0034214)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0034214)
Fabaceae (HMDB: HMDB0034214)

Process

Not Available

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.29	ALOGPS
logP	3.81	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.92 m³·mol⁻¹	ChemAxon
Polarizability	35.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.289	31661259
DarkChem	[M-H]-	177.244	31661259
DeepCCS	[M+H]+	183.812	30932474
DeepCCS	[M-H]-	181.454	30932474
DeepCCS	[M-2H]-	215.554	30932474
DeepCCS	[M+Na]+	191.207	30932474
AllCCS	[M+H]+	182.7	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitone	CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	4276.7	Standard polar	33892256
5-Deoxykievitone	CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3176.3	Standard non polar	33892256
5-Deoxykievitone	CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1	3307.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Deoxykievitone,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3118.1	Semi standard non polar	33892256
5-Deoxykievitone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3079.9	Semi standard non polar	33892256
5-Deoxykievitone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3134.6	Semi standard non polar	33892256
5-Deoxykievitone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3064.1	Semi standard non polar	33892256
5-Deoxykievitone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3028.7	Semi standard non polar	33892256
5-Deoxykievitone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3044.7	Semi standard non polar	33892256
5-Deoxykievitone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3007.7	Semi standard non polar	33892256
5-Deoxykievitone,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3384.6	Semi standard non polar	33892256
5-Deoxykievitone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3347.0	Semi standard non polar	33892256
5-Deoxykievitone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3402.6	Semi standard non polar	33892256
5-Deoxykievitone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3554.1	Semi standard non polar	33892256
5-Deoxykievitone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3492.4	Semi standard non polar	33892256
5-Deoxykievitone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3514.0	Semi standard non polar	33892256
5-Deoxykievitone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3650.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitone GC-MS (Non-derivatized) - 70eV, Positive	splash10-022c-4729000000-6d60469d2e0673cc0efa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitone GC-MS (3 TMS) - 70eV, Positive	splash10-0f6x-3070490000-da3f69d4fd4ebfa6edf7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Deoxykievitone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Deoxykievitone 6V, Positive-QTOF	splash10-0a4i-0491000000-374dc62e04982c2bb111	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Deoxykievitone 6V, Positive-QTOF	splash10-0a4i-0491000000-2e8ae9ce2eff6777f8b3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 10V, Positive-QTOF	splash10-0006-0349000000-600079fedc6eb1b4beda	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 20V, Positive-QTOF	splash10-00y3-2943000000-ef52fa65b99d237c7a7a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 40V, Positive-QTOF	splash10-06ds-4901000000-9c9125c9373711f3fee3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 10V, Negative-QTOF	splash10-000i-0009000000-a4c27d362bb1ab9dd8cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 20V, Negative-QTOF	splash10-052r-0669000000-92425cbee31384ecb980	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 40V, Negative-QTOF	splash10-0a4i-3900000000-c8aa34b823bb6cc8b563	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 10V, Positive-QTOF	splash10-0006-0269000000-47d526ad6991df10e1e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 20V, Positive-QTOF	splash10-00bi-0920000000-b1328f1f3e271e84cbea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 40V, Positive-QTOF	splash10-05g0-1910000000-04797dac2c5f21e86e33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 10V, Negative-QTOF	splash10-000i-0009000000-fd63e399cebf431bd289	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 20V, Negative-QTOF	splash10-000i-0349000000-a9f667ce9408b6c6139d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Deoxykievitone 40V, Negative-QTOF	splash10-001i-3941000000-829bff2488555c6a1f4a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442770

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-Deoxykievitone (HMDB0034214)

MOL for HMDB0034214 (5-Deoxykievitone)

3D MOL for HMDB0034214 (5-Deoxykievitone)

3D SDF for HMDB0034214 (5-Deoxykievitone)

3D-SDF for HMDB0034214 (5-Deoxykievitone)

PDB for HMDB0034214 (5-Deoxykievitone)

3D PDB for HMDB0034214 (5-Deoxykievitone)

SMILES for HMDB0034214 (5-Deoxykievitone)

INCHI for HMDB0034214 (5-Deoxykievitone)

Structure for HMDB0034214 (5-Deoxykievitone)

3D Structure for HMDB0034214 (5-Deoxykievitone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra